#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322617
loop_
_publ_author_name
'Joan Ribas'
'Carmen Diaz'
'Ramon Costa'
'Javier Tercero'
'Xavier Solans'
'Mercé Font-Bardía'
'Helen Stoeckli-Evans'
_publ_section_title
;
 Synthesis and Magnetic Properties of Four New (Cu-Ni)2 Tetranuclear
 Complexes of General Formula [Cu(oxpn)Ni(μ-NCS)(H2O)(aa)]2(X)2 (oxpn
 =N,N'-Bis(3-aminopropyl)oxamide; aa = Bidentate Amine; X = ClO4- or
 PF6-). Ferro- and Antiferromagnetic Alternation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              233
_journal_page_last               239
_journal_paper_doi               10.1021/ic970899u
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_sum            'C15 H34 Cu F6 N7 Ni O3 P S'
_chemical_formula_weight         659.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.27(6)
_cell_angle_beta                 99.22(2)
_cell_angle_gamma                108.86(7)
_cell_formula_units_Z            2
_cell_length_a                   9.059(8)
_cell_length_b                   12.604(2)
_cell_length_c                   12.743(4)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      14.0
_cell_volume                     1342.9(14)
_computing_cell_refinement       'STADI4 (Stoe Cie GmbH, Darmstadt, Germany)'
_computing_data_collection       'STADI4 (Stoe Cie GmbH, Darmstadt, Germany)'
_computing_data_reduction        'X-RED (Stoe Cie GmbH, Darmstadt, Germany)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measurement_device       'Stoe AED2 4-circle diffractometer'
_diffrn_measurement_method       ω/2Θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3518
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  1.382
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   'empirical - DIFABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    none
_exptl_crystal_description       plates
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.370
_refine_ls_goodness_of_fit_obs   1.413
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_restrained_S_obs      1.413
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_obs          0.0949
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+12.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1703
_refine_ls_wR_factor_obs         0.1674
_reflns_number_observed          3223
_reflns_number_total             3518
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970899u_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+12.1570P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+12.1570P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1342.9(13)
_cod_database_code               4322617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.2767(2) 0.17214(11) -0.30619(10) 0.0389(4) Uani 1 d . .
N1 N 0.3682(13) 0.0674(8) -0.3803(8) 0.064(3) Uani 1 d . .
H1A H 0.2961(13) 0.0286(8) -0.4400(8) 0.077 Uiso 1 calc R .
H1B H 0.4545(13) 0.1109(8) -0.4021(8) 0.077 Uiso 1 calc R .
N2 N 0.3245(10) 0.1257(7) -0.1641(7) 0.036(2) Uani 1 d . .
N3 N 0.2039(10) 0.2770(7) -0.2244(6) 0.037(2) Uani 1 d . .
N4 N 0.2353(10) 0.2320(8) -0.4442(7) 0.051(3) Uani 1 d . .
H4A H 0.3306(10) 0.2707(8) -0.4584(7) 0.061 Uiso 1 calc R .
H4B H 0.1893(10) 0.1717(8) -0.4967(7) 0.061 Uiso 1 calc R .
C1 C 0.4157(25) -0.0161(15) -0.3219(13) 0.107(6) Uani 1 d . .
H1C H 0.3209(25) -0.0812(15) -0.3250(13) 0.128 Uiso 1 calc R .
H1D H 0.4853(25) -0.0419(15) -0.3601(13) 0.128 Uiso 1 calc R .
C2 C 0.4922(20) 0.0202(15) -0.2150(12) 0.089(5) Uani 1 d . .
H2A H 0.5808(20) 0.0897(15) -0.2119(12) 0.107 Uiso 1 calc R .
H2B H 0.5373(20) -0.0361(15) -0.1924(12) 0.107 Uiso 1 calc R .
C3 C 0.4007(15) 0.0421(10) -0.1336(9) 0.056(3) Uani 1 d . .
H3A H 0.3196(15) -0.0283(10) -0.1279(9) 0.067 Uiso 1 calc R .
H3B H 0.4717(15) 0.0709(10) -0.0639(9) 0.067 Uiso 1 calc R .
C4 C 0.2501(13) 0.1593(9) -0.0976(8) 0.042(3) Uani 1 d . .
C5 C 0.1806(10) 0.2484(8) -0.1323(8) 0.031(2) Uani 1 d . .
C6 C 0.1370(13) 0.3623(9) -0.2609(8) 0.044(3) Uani 1 d . .
H6A H 0.1718(13) 0.4277(9) -0.2049(8) 0.053 Uiso 1 calc R .
H6B H 0.0216(13) 0.3307(9) -0.2738(8) 0.053 Uiso 1 calc R .
C7 C 0.1876(14) 0.3991(10) -0.3616(9) 0.053(3) Uani 1 d . .
H7A H 0.1441(14) 0.4571(10) -0.3813(9) 0.064 Uiso 1 calc R .
H7B H 0.3028(14) 0.4331(10) -0.3472(9) 0.064 Uiso 1 calc R .
C8 C 0.1370(15) 0.3058(11) -0.4547(9) 0.056(3) Uani 1 d . .
H8A H 0.0262(15) 0.2604(11) -0.4597(9) 0.067 Uiso 1 calc R .
H8B H 0.1457(15) 0.3383(11) -0.5206(9) 0.067 Uiso 1 calc R .
Ni1 Ni 0.1027(2) 0.21483(11) 0.06981(10) 0.0361(4) Uani 1 d . .
O1 O 0.2298(8) 0.1281(5) -0.0061(5) 0.038(2) Uani 1 d . .
O2 O 0.1109(8) 0.2883(6) -0.0667(5) 0.039(2) Uani 1 d . .
O3 O -0.1213(9) 0.0960(6) -0.0205(6) 0.048(2) Uani 1 d . .
H1O3 H -0.1068 0.0914 -0.1023 0.080 Uiso 1 d . .
H2O3 H -0.1423 0.0150 -0.0218 0.080 Uiso 1 d . .
N5 N 0.3206(12) 0.3419(8) 0.1585(7) 0.053(3) Uani 1 d . .
N6 N -0.0115(12) 0.3279(8) 0.1309(7) 0.052(3) Uani 1 d . .
C9 C 0.2683(19) 0.4154(11) 0.2278(12) 0.083(5) Uani 1 d . .
H9A H 0.3542(19) 0.4874(11) 0.2529(12) 0.099 Uiso 1 calc R .
H9B H 0.2416(19) 0.3804(11) 0.2902(12) 0.099 Uiso 1 calc R .
C10 C 0.1245(18) 0.4357(10) 0.1673(12) 0.076(4) Uani 1 d . .
H10A H 0.0939(18) 0.4870(10) 0.2136(12) 0.091 Uiso 1 calc R .
H10B H 0.1517(18) 0.4713(10) 0.1054(12) 0.091 Uiso 1 calc R .
C11 C 0.4252(17) 0.2943(12) 0.2261(12) 0.084(5) Uani 1 d . .
H11A H 0.4507(102) 0.2398(66) 0.1815(16) 0.127 Uiso 1 calc R .
H11B H 0.3711(51) 0.2580(77) 0.2790(54) 0.127 Uiso 1 calc R .
H11C H 0.5214(56) 0.3544(17) 0.2615(67) 0.127 Uiso 1 calc R .
C12 C 0.4181(15) 0.4071(11) 0.0880(10) 0.068(4) Uani 1 d . .
H12A H 0.3536(31) 0.4359(64) 0.0392(49) 0.102 Uiso 1 calc R .
H12B H 0.4587(87) 0.3585(22) 0.0478(53) 0.102 Uiso 1 calc R .
H12C H 0.5053(63) 0.4692(46) 0.1311(11) 0.102 Uiso 1 calc R .
C13 C -0.0900(18) 0.2920(12) 0.2209(11) 0.077(4) Uani 1 d . .
H13A H -0.1164(105) 0.3533(30) 0.2538(50) 0.115 Uiso 1 calc R .
H13B H -0.0192(46) 0.2716(79) 0.2732(38) 0.115 Uiso 1 calc R .
H13C H -0.1854(62) 0.2277(52) 0.1944(16) 0.115 Uiso 1 calc R .
C14 C -0.1260(17) 0.3426(11) 0.0451(11) 0.070(4) Uani 1 d . .
H14A H -0.2130(54) 0.2723(23) 0.0212(50) 0.105 Uiso 1 calc R .
H14B H -0.0753(32) 0.3652(75) -0.0138(31) 0.105 Uiso 1 calc R .
H14C H -0.1653(82) 0.4000(55) 0.0712(23) 0.105 Uiso 1 calc R .
S1 S 0.0601(5) -0.0067(3) 0.3580(3) 0.095(2) Uani 1 d . .
C15 C 0.0725(13) 0.0663(9) 0.2590(8) 0.041(3) Uani 1 d . .
N7 N 0.0792(11) 0.1166(8) 0.1879(7) 0.050(2) Uani 1 d . .
P1 P -0.3212(4) 0.3202(3) -0.4702(3) 0.0545(9) Uani 1 d . .
F1 F -0.4002(11) 0.4088(8) -0.4997(8) 0.106(3) Uani 1 d . .
F2 F -0.4827(9) 0.2230(7) -0.5336(6) 0.081(2) Uani 1 d . .
F3 F -0.2540(10) 0.3205(7) -0.5761(7) 0.095(3) Uani 1 d . .
F4 F -0.2565(12) 0.2232(8) -0.4399(9) 0.120(3) Uani 1 d . .
F5 F -0.3913(11) 0.3156(8) -0.3630(7) 0.100(3) Uani 1 d . .
F6 F -0.1669(9) 0.4150(8) -0.4110(8) 0.105(3) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 83.0(3) . . ?
N3 Cu1 N4 93.7(4) . . ?
N2 Cu1 N4 175.5(4) . . ?
N3 Cu1 N1 175.1(4) . . ?
N2 Cu1 N1 93.5(4) . . ?
N4 Cu1 N1 89.7(4) . . ?
C1 N1 Cu1 119.7(8) . . ?
C4 N2 C3 117.9(9) . . ?
C4 N2 Cu1 111.2(7) . . ?
C3 N2 Cu1 129.5(7) . . ?
C5 N3 C6 116.2(8) . . ?
C5 N3 Cu1 112.2(7) . . ?
C6 N3 Cu1 129.6(7) . . ?
C8 N4 Cu1 120.3(7) . . ?
C2 C1 N1 116.9(13) . . ?
C1 C2 C3 119.4(14) . . ?
N2 C3 C2 110.7(10) . . ?
O1 C4 N2 128.1(10) . . ?
O1 C4 C5 117.0(10) . . ?
N2 C4 C5 114.9(9) . . ?
O2 C5 N3 127.8(9) . . ?
O2 C5 C4 117.4(9) . . ?
N3 C5 C4 114.8(9) . . ?
N3 C6 C7 111.5(9) . . ?
C8 C7 C6 114.3(10) . . ?
N4 C8 C7 111.8(9) . . ?
N7 Ni1 O2 170.3(3) . . ?
N7 Ni1 O1 93.1(3) . . ?
O2 Ni1 O1 80.9(3) . . ?
N7 Ni1 N5 94.4(4) . . ?
O2 Ni1 N5 93.5(3) . . ?
O1 Ni1 N5 91.4(3) . . ?
N7 Ni1 O3 87.8(3) . . ?
O2 Ni1 O3 84.6(3) . . ?
O1 Ni1 O3 91.2(3) . . ?
N5 Ni1 O3 176.5(3) . . ?
N7 Ni1 N6 96.8(4) . . ?
O2 Ni1 N6 89.7(3) . . ?
O1 Ni1 N6 169.7(3) . . ?
N5 Ni1 N6 84.8(4) . . ?
O3 Ni1 N6 92.2(3) . . ?
C4 O1 Ni1 111.5(6) . . ?
C5 O2 Ni1 113.2(6) . . ?
C9 N5 C12 111.0(10) . . ?
C9 N5 C11 109.2(11) . . ?
C12 N5 C11 106.2(11) . . ?
C9 N5 Ni1 104.4(8) . . ?
C12 N5 Ni1 112.8(7) . . ?
C11 N5 Ni1 113.4(7) . . ?
C14 N6 C13 109.4(10) . . ?
C14 N6 C10 109.8(10) . . ?
C13 N6 C10 110.4(10) . . ?
C14 N6 Ni1 110.5(7) . . ?
C13 N6 Ni1 114.4(7) . . ?
C10 N6 Ni1 102.1(7) . . ?
N5 C9 C10 110.5(11) . . ?
N6 C10 C9 111.2(11) . . ?
N7 C15 S1 178.9(11) . . ?
C15 N7 Ni1 175.9(9) . . ?
F6 P1 F1 91.0(6) . . ?
F6 P1 F3 90.5(5) . . ?
F1 P1 F3 92.9(5) . . ?
F6 P1 F4 93.3(5) . . ?
F1 P1 F4 174.9(6) . . ?
F3 P1 F4 89.8(6) . . ?
F6 P1 F5 90.7(5) . . ?
F1 P1 F5 88.4(5) . . ?
F3 P1 F5 178.2(5) . . ?
F4 P1 F5 88.8(6) . . ?
F6 P1 F2 178.9(5) . . ?
F1 P1 F2 88.0(5) . . ?
F3 P1 F2 88.9(5) . . ?
F4 P1 F2 87.7(5) . . ?
F5 P1 F2 89.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.950(8) . ?
Cu1 N2 1.980(8) . ?
Cu1 N4 2.005(9) . ?
Cu1 N1 2.013(10) . ?
N1 C1 1.48(2) . ?
N2 C4 1.286(13) . ?
N2 C3 1.481(13) . ?
N3 C5 1.288(12) . ?
N3 C6 1.470(12) . ?
N4 C8 1.483(14) . ?
C1 C2 1.39(2) . ?
C2 C3 1.49(2) . ?
C4 O1 1.286(12) . ?
C4 C5 1.521(14) . ?
C5 O2 1.283(11) . ?
C6 C7 1.495(15) . ?
C7 C8 1.49(2) . ?
Ni1 N7 2.029(10) . ?
Ni1 O2 2.045(7) . ?
Ni1 O1 2.105(7) . ?
Ni1 N5 2.156(9) . ?
Ni1 O3 2.157(7) . ?
Ni1 N6 2.171(9) . ?
N5 C9 1.46(2) . ?
N5 C12 1.478(14) . ?
N5 C11 1.48(2) . ?
N6 C14 1.45(2) . ?
N6 C13 1.474(14) . ?
N6 C10 1.48(2) . ?
C9 C10 1.51(2) . ?
S1 C15 1.626(11) . ?
C15 N7 1.151(12) . ?
P1 F6 1.538(8) . ?
P1 F1 1.552(9) . ?
P1 F3 1.566(8) . ?
P1 F4 1.570(10) . ?
P1 F5 1.594(9) . ?
P1 F2 1.604(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C1 51.8(50) . . . . ?
N2 Cu1 N1 C1 8.4(12) . . . . ?
N4 Cu1 N1 C1 -174.8(12) . . . . ?
N3 Cu1 N2 C4 17.4(7) . . . . ?
N4 Cu1 N2 C4 59.6(47) . . . . ?
N1 Cu1 N2 C4 -166.0(7) . . . . ?
N3 Cu1 N2 C3 -176.7(10) . . . . ?
N4 Cu1 N2 C3 -134.6(42) . . . . ?
N1 Cu1 N2 C3 -0.1(10) . . . . ?
N2 Cu1 N3 C5 -17.0(7) . . . . ?
N4 Cu1 N3 C5 166.0(7) . . . . ?
N1 Cu1 N3 C5 -60.7(48) . . . . ?
N2 Cu1 N3 C6 179.6(9) . . . . ?
N4 Cu1 N3 C6 2.7(9) . . . . ?
N1 Cu1 N3 C6 135.9(43) . . . . ?
N3 Cu1 N4 C8 -14.2(9) . . . . ?
N2 Cu1 N4 C8 -56.1(47) . . . . ?
N1 Cu1 N4 C8 169.3(9) . . . . ?
Cu1 N1 C1 C2 -40.6(21) . . . . ?
N1 C1 C2 C3 70.3(23) . . . . ?
C4 N2 C3 C2 -175.3(11) . . . . ?
Cu1 N2 C3 C2 19.7(16) . . . . ?
C1 C2 C3 N2 -56.0(19) . . . . ?
C3 N2 C4 O1 -1.2(16) . . . . ?
Cu1 N2 C4 O1 166.5(9) . . . . ?
C3 N2 C4 C5 177.7(9) . . . . ?
Cu1 N2 C4 C5 -14.6(11) . . . . ?
C6 N3 C5 O2 -2.8(14) . . . . ?
Cu1 N3 C5 O2 -168.6(8) . . . . ?
C6 N3 C5 C4 179.4(8) . . . . ?
Cu1 N3 C5 C4 13.6(10) . . . . ?
O1 C4 C5 O2 1.9(13) . . . . ?
N2 C4 C5 O2 -177.1(9) . . . . ?
O1 C4 C5 N3 179.9(9) . . . . ?
N2 C4 C5 N3 0.9(13) . . . . ?
C5 N3 C6 C7 173.2(9) . . . . ?
Cu1 N3 C6 C7 -24.0(13) . . . . ?
N3 C6 C7 C8 60.5(13) . . . . ?
Cu1 N4 C8 C7 48.3(12) . . . . ?
C6 C7 C8 N4 -75.5(13) . . . . ?
N2 C4 O1 Ni1 178.6(9) . . . . ?
C5 C4 O1 Ni1 -0.3(11) . . . . ?
N7 Ni1 O1 C4 171.5(7) . . . . ?
O2 Ni1 O1 C4 -0.7(7) . . . . ?
N5 Ni1 O1 C4 -94.0(7) . . . . ?
O3 Ni1 O1 C4 83.7(7) . . . . ?
N6 Ni1 O1 C4 -25.5(21) . . . . ?
N3 C5 O2 Ni1 179.8(8) . . . . ?
C4 C5 O2 Ni1 -2.4(10) . . . . ?
N7 Ni1 O2 C5 -50.9(22) . . . . ?
O1 Ni1 O2 C5 1.8(6) . . . . ?
N5 Ni1 O2 C5 92.7(7) . . . . ?
O3 Ni1 O2 C5 -90.4(6) . . . . ?
N6 Ni1 O2 C5 177.4(7) . . . . ?
N7 Ni1 N5 C9 -83.4(9) . . . . ?
O2 Ni1 N5 C9 102.4(8) . . . . ?
O1 Ni1 N5 C9 -176.6(8) . . . . ?
O3 Ni1 N5 C9 44.3(57) . . . . ?
N6 Ni1 N5 C9 13.0(8) . . . . ?
N7 Ni1 N5 C12 156.0(9) . . . . ?
O2 Ni1 N5 C12 -18.2(9) . . . . ?
O1 Ni1 N5 C12 62.8(9) . . . . ?
O3 Ni1 N5 C12 -76.2(56) . . . . ?
N6 Ni1 N5 C12 -107.5(9) . . . . ?
N7 Ni1 N5 C11 35.3(10) . . . . ?
O2 Ni1 N5 C11 -138.9(9) . . . . ?
O1 Ni1 N5 C11 -57.9(9) . . . . ?
O3 Ni1 N5 C11 163.1(51) . . . . ?
N6 Ni1 N5 C11 131.8(9) . . . . ?
N7 Ni1 N6 C14 -133.2(8) . . . . ?
O2 Ni1 N6 C14 39.5(8) . . . . ?
O1 Ni1 N6 C14 64.0(22) . . . . ?
N5 Ni1 N6 C14 133.1(8) . . . . ?
O3 Ni1 N6 C14 -45.1(8) . . . . ?
N7 Ni1 N6 C13 -9.2(10) . . . . ?
O2 Ni1 N6 C13 163.5(9) . . . . ?
O1 Ni1 N6 C13 -172.1(16) . . . . ?
N5 Ni1 N6 C13 -103.0(9) . . . . ?
O3 Ni1 N6 C13 78.8(9) . . . . ?
N7 Ni1 N6 C10 110.1(8) . . . . ?
O2 Ni1 N6 C10 -77.3(8) . . . . ?
O1 Ni1 N6 C10 -52.8(22) . . . . ?
N5 Ni1 N6 C10 16.3(8) . . . . ?
O3 Ni1 N6 C10 -161.9(8) . . . . ?
C12 N5 C9 C10 81.0(13) . . . . ?
C11 N5 C9 C10 -162.3(11) . . . . ?
Ni1 N5 C9 C10 -40.8(12) . . . . ?
C14 N6 C10 C9 -161.0(11) . . . . ?
C13 N6 C10 C9 78.3(13) . . . . ?
Ni1 N6 C10 C9 -43.7(12) . . . . ?
N5 C9 C10 N6 61.2(15) . . . . ?
S1 C15 N7 Ni1 170.8(432) . . . . ?
O2 Ni1 N7 C15 159.0(126) . . . . ?
O1 Ni1 N7 C15 107.2(138) . . . . ?
N5 Ni1 N7 C15 15.5(138) . . . . ?
O3 Ni1 N7 C15 -161.7(138) . . . . ?
N6 Ni1 N7 C15 -69.8(138) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337486
